Chemical Properties of Benzene, 1,4-bis(1,1-dimethylethyl)- (CAS 1012-72-2)

InChI

InChI=1S/C14H22/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h7-10H,1-6H3

InChI Key

OOWNNCMFKFBNOF-UHFFFAOYSA-N

Formula

C14H22

SMILES

CC(C)(C)c1ccc(C(C)(C)C)cc1

Molecular Weight¹

190.32

CAS

1012-72-2

Other Names

• 1,4-Di-tert-butylbenzene
• 1,4-bis(1,1-dimethylethyl)benzene
• Benzene, 1,4-bis-(tert-butyl)
• Benzene, p-di-tert-butyl-
• benzene, 1,4-di-tert-butyl-
• p-Di-tert-butylbenzene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_c : Critical density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	175.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-124.73	kJ/mol	Joback Calculated Property
ΔfH°liquid	-188.90 ± 1.50	kJ/mol	NIST
ΔfusH°	8.21	kJ/mol	Thermod...
ΔsubH°	82.80 ± 0.40	kJ/mol	NIST
ΔvapH°	[61.40; 63.00]	kJ/mol
ΔvapH°	63.00 ± 0.10	kJ/mol	NIST
ΔvapH°	61.40 ± 0.30	kJ/mol	NIST
ΔvapH°	63.00 ± 0.60	kJ/mol	NIST
IE	[8.11; 8.74]	eV
IE	8.24 ± 0.02	eV	NIST
IE	8.11	eV	NIST
IE	8.30	eV	NIST
IE	Outlier 8.74 ± 0.07	eV	NIST
IE	8.31	eV	NIST
IE	8.28	eV	NIST
IE	8.40	eV	NIST
log10WS	-4.10		Crippen Calculated Property
logPoct/wat	4.282		Crippen Calculated Property
McVol	184.360	ml/mol	McGowan Calculated Property
Pc	2300.00 ± 200.00	kPa	NIST
ρc	260.74 ± 15.04	kg/m3	NIST
Inp	[1264.00; 1319.00]
Inp	1281.00		NIST
Inp	1298.00		NIST
Inp	1314.00		NIST
Inp	1319.00		NIST
Inp	1264.00		NIST
Inp	1281.00		NIST
I	[1488.00; 1552.00]
I	1495.10		NIST
I	1515.00		NIST
I	1516.00		NIST
I	1528.00		NIST
I	1540.00		NIST
I	1552.00		NIST
I	1504.00		NIST
I	1488.00		NIST
I	1488.00		NIST
Tboil	508.15 ± 2.00	K	NIST
Tc	708.00 ± 2.00	K	NIST
Tfus	291.32	K	Joback Calculated Property
Ttriple	350.80 ± 0.30	K	NIST
Vc	0.690	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[448.22; 550.95]	J/mol×K	[544.92; 764.89]
Cp,gas	448.22	J/mol×K	544.92	Joback Calculated Property
Cp,gas	468.56	J/mol×K	581.58	Joback Calculated Property
Cp,gas	487.49	J/mol×K	618.24	Joback Calculated Property
Cp,gas	505.11	J/mol×K	654.91	Joback Calculated Property
Cp,gas	521.50	J/mol×K	691.57	Joback Calculated Property
Cp,gas	536.75	J/mol×K	728.23	Joback Calculated Property
Cp,gas	550.95	J/mol×K	764.89	Joback Calculated Property
η	[0.0001510; 0.0042689]	Pa×s	[291.32; 544.92]
η	0.0042689	Pa×s	291.32	Joback Calculated Property
η	0.0017186	Pa×s	333.59	Joback Calculated Property
η	0.0008490	Pa×s	375.85	Joback Calculated Property
η	0.0004837	Pa×s	418.12	Joback Calculated Property
η	0.0003055	Pa×s	460.39	Joback Calculated Property
η	0.0002085	Pa×s	502.65	Joback Calculated Property
η	0.0001510	Pa×s	544.92	Joback Calculated Property
ΔfusH	[8.20; 22.48]	kJ/mol	[341.50; 350.80]
ΔfusH	22.48	kJ/mol	341.50	NIST
ΔfusH	8.20	kJ/mol	350.80	NIST
ΔsubH	[82.10; 82.80]	kJ/mol	[305.00; 310.50]
ΔsubH	82.80	kJ/mol	305.00	NIST
ΔsubH	82.10 ± 0.40	kJ/mol	310.50	NIST
ΔvapH	[44.60; 61.40]	kJ/mol	[439.00; 439.00]
ΔvapH	55.80 ± 0.10	kJ/mol	439.00	NIST
ΔvapH	54.60 ± 0.10	kJ/mol	439.00	NIST
ΔvapH	61.40 ± 0.10	kJ/mol	439.00	NIST
ΔvapH	46.40 ± 0.20	kJ/mol	439.00	NIST
ΔvapH	44.60 ± 0.30	kJ/mol	439.00	NIST
Pvap	[0.38; 1.65]	kPa	[354.15; 383.25]
Pvap	0.38	kPa	354.15	Study a...
Pvap	0.43	kPa	356.45	Study a...
Pvap	0.49	kPa	358.95	Study a...
Pvap	0.57	kPa	361.75	Study a...
Pvap	0.65	kPa	364.25	Study a...
Pvap	0.72	kPa	366.45	Study a...
Pvap	0.72	kPa	366.55	Study a...
Pvap	0.81	kPa	369.15	Study a...
Pvap	0.94	kPa	372.05	Study a...
Pvap	1.04	kPa	374.15	Study a...
Pvap	1.17	kPa	376.45	Study a...
Pvap	1.38	kPa	379.75	Study a...
Pvap	1.51	kPa	381.75	Study a...
Pvap	1.65	kPa	383.25	Study a...

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[383.07; 538.55]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.49987e+01
Coefficient B			-4.41062e+03
Coefficient C			-8.32500e+01
Temperature range, min.			383.07
Temperature range, max.			538.55
Pvap	1.33	kPa	383.07	Calculated Property
Pvap	2.97	kPa	400.35	Calculated Property
Pvap	6.10	kPa	417.62	Calculated Property
Pvap	11.66	kPa	434.90	Calculated Property
Pvap	20.97	kPa	452.17	Calculated Property
Pvap	35.80	kPa	469.45	Calculated Property
Pvap	58.39	kPa	486.72	Calculated Property
Pvap	91.46	kPa	504.00	Calculated Property
Pvap	138.29	kPa	521.27	Calculated Property
Pvap	202.64	kPa	538.55	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1,4-bis(1,1-dimethylethyl)-.

Sources

• Crippen Method
• Crippen Method
• Study and prediction of alkylbenzenes vapour pressures
• Thermodynamic properties of tert-butylbenzene and 1,4-di-tert-butylbenzene
• Thermochemistry of ionic liquid-catalysed reactions. Isomerisation and transalkylation of tert-alkyl-benzenes. Are these systems ideal?
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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